N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase ID: 592995
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(C(C(=O)NCC(=O)NC2CC2)N(C)C)cc(ccc1)C
• Canonical SMILES: O=C(NC1CC1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-5-4-6-12(9-11)15(19(2)3)16(21)17-10-14(20)18-13-7-8-13/h4-6,9,13,15H,7-8,10H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: DOTSFRUSQIMULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• Synonyms: N~1~-cyclopropyl-N~2~-[(dimethylamino)(3-methylphenyl)acetyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.932349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6717542
• LogD (pH = 7.4): 0.73161954
• Log P: 0.89501834
• Molar Refractivity: 82.2054 cm^3
• Polarizability: 31.876421 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -2.79
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6